N-(2H-1,3-benzodioxol-5-yl)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase ID: 615758
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: c1(ncc(CN2CC(Nc3cc4c(OCO4)cc3)CCC2)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N4O2/c1-17-5-2-3-7-21(17)24-25-12-18(13-26-24)14-28-10-4-6-20(15-28)27-19-8-9-22-23(11-19)30-16-29-22/h2-3,5,7-9,11-13,20,27H,4,6,10,14-16H2,1H3
• InChIKey: LMSVFGGLCPKEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7581803
• LogD (pH = 7.4): 3.5417469
• Log P: 4.304073
• Molar Refractivity: 128.9782 cm^3
• Polarizability: 45.62917 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.72
• LOG S: -4.46
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5